# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:54:09 2022
#   Inital geometry file: a 49 line input string
#   Ligand name: (3S)-3-hydroxy-L-asparagine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]([C@H](O)C(N)=O)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 AHB  AHB  (3S)-3-hydroxy-L-asparagine  L-peptide  17  10  .  2012-08-28  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AHB
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 AHB  N     N  NH2    0  -0.793  14.6385  23.9672  23.4664
 AHB  CA    C  CH1    0  -0.280  13.9896  23.3108  22.3371
 AHB  CB    C  CH1    0  -0.051  13.1851  24.2596  21.4162
 AHB  OB    O  OH1    0  -0.708  14.0178  25.2011  20.7976
 AHB  CG    C  C      0   0.458  12.0920  24.9461  22.2206
 AHB  OD1   O  O      0  -0.496  11.1531  24.3052  22.6767
 AHB  ND2   N  NH2    0  -0.789  12.2567  26.2597  22.4070
 AHB  C     C  C      0   0.466  15.0888  22.5881  21.5251
 AHB  O     O  O      0  -0.562  15.2540  21.3772  21.6987
 AHB  OXT   O  OC    -1  -0.616  15.7636  23.3303  20.7544
 AHB  H     H  HNH2   0   0.335  15.1771  24.7614  23.1435
 AHB  H2    H  HNH2   0   0.348  13.9472  24.3328  24.1094
 AHB  HA    H  HCH1   0   0.229  13.3002  22.5657  22.7372
 AHB  HB    H  HCH1   0   0.216  12.6640  23.6327  20.6736
 AHB  HOB   H  HOH1   0   0.444  14.8513  24.6839  20.6289
 AHB  HD21  H  HNH2   0   0.404  13.0449  26.7362  22.0036
 AHB  HD22  H  HNH2   0   0.395  11.5892  26.7925  22.9398

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 AHB  N    CA    single  1.458  0.019  1.458
 AHB  N    H     single  0.860  0.020  0.860
 AHB  N    H2    single  0.890  0.020  1.040
 AHB  CA   CB    single  1.530  0.020  1.530
 AHB  CA   C     single  1.525  0.021  1.525
 AHB  CA   HA    single  0.970  0.020  0.970
 AHB  CB   OB    single  1.401  0.020  1.401
 AHB  CB   CG    single  1.521  0.020  1.521
 AHB  CB   HB    single  0.970  0.020  1.090
 AHB  OB   HOB   single  0.850  0.020  0.980
 AHB  CG   OD1   double  1.225  0.020  1.225
 AHB  CG   ND2   single  1.337  0.020  1.337
 AHB  ND2  HD21  single  0.860  0.020  1.020
 AHB  ND2  HD22  single  0.860  0.020  1.020
 AHB  C    O     deloc   1.231  0.020  1.231
 AHB  C    OXT   deloc   1.265  0.020  1.265

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 AHB  H2    N    H     106.41  3.000
 AHB  H2    N    CA    110.52  3.000
 AHB  H     N    CA    114.00  3.000
 AHB  HA    CA   C     109.00  3.000
 AHB  HA    CA   CB    109.00  3.000
 AHB  C     CA   CB    110.10  1.900
 AHB  HA    CA   N     110.00  3.000
 AHB  C     CA   N     111.00  2.800
 AHB  CB    CA   N     110.50  1.700
 AHB  HB    CB   CG    105.85  3.000
 AHB  HB    CB   OB    111.44  3.000
 AHB  CG    CB   OB    110.94  3.000
 AHB  HB    CB   CA    107.33  3.000
 AHB  CG    CB   CA    109.61  3.000
 AHB  OB    CB   CA    111.45  3.000
 AHB  HOB   OB   CB    102.91  3.000
 AHB  ND2   CG   OD1   123.82  3.000
 AHB  ND2   CG   CB    115.39  3.000
 AHB  OD1   CG   CB    120.77  3.000
 AHB  HD22  ND2  HD21  118.77  3.000
 AHB  HD22  ND2  CG    120.81  3.000
 AHB  HD21  ND2  CG    120.42  3.000
 AHB  OXT   C    O     126.14  3.000
 AHB  OXT   C    CA    115.15  3.000
 AHB  O     C    CA    120.80  1.700

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 AHB  CONST_01  HD21  ND2  CG  CB    0.00  0.0  0
 AHB  CONST_02  HD22  ND2  CG  CB  180.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 AHB  chir_01  CA  N   CB  C   negativ
 AHB  chir_02  CB  OB  CA  CG  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 AHB  plan-1  CB    0.020
 AHB  plan-1  CG    0.020
 AHB  plan-1  OD1   0.020
 AHB  plan-1  ND2   0.020
 AHB  plan-1  HD21  0.020
 AHB  plan-1  HD22  0.020
 AHB  plan-2  CA    0.020
 AHB  plan-2  C     0.020
 AHB  plan-2  O     0.020
 AHB  plan-2  OXT   0.020

